REMARK Name = BDB040052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.800 0.007 1.695 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.131 -0.775 0.746 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.554 -1.468 -0.161 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.306 -0.632 1.012 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.371 -1.212 0.347 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.668 -0.919 0.795 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.844 -0.050 1.898 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.748 0.536 2.563 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.475 0.223 2.094 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.139 0.683 2.581 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.516 -0.397 1.093 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -3.108 -0.528 1.000 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.208 0.163 1.826 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.746 1.021 2.792 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.126 1.184 2.914 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.992 0.486 2.075 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.497 -1.219 0.106 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.872 -1.697 0.640 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.605 -3.065 0.248 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.215 -2.744 0.017 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.563 -0.556 -1.278 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.079 -1.448 -2.179 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -6.443 0.893 -3.849 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.738 1.316 -2.506 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.366 0.702 -1.336 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.860 1.400 -0.331 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.544 2.475 -0.843 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.464 2.410 -2.150 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 2.935 1.464 3.732 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.333 0.998 4.860 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.238 1.679 4.060 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.395 2.693 3.505 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.867 -1.532 0.096 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 4.985 -1.067 -1.293 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 5.628 0.262 -1.372 0.00 0.00 +0.089 C ATOM 36 C LIG 1 6.992 -0.419 -1.620 0.00 0.00 +0.019 C ATOM 37 C LIG 1 6.161 -1.678 -1.948 0.00 0.00 +0.089 C BRANCH 36 38 ATOM 38 C LIG 1 7.856 0.123 -2.747 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 8.455 1.468 -2.363 0.00 0.00 +0.156 C BRANCH 39 40 ATOM 40 O LIG 1 9.313 1.927 -3.397 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 8.778 2.029 -4.203 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10